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J0B : Summary
Code
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J0B
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One-letter code
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X
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Molecule name
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1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
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Systematic names
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Formula
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C13 H17 I N6 O
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Formal charge
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0
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Molecular weight
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400.218 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC(=O)N1CCCC(C1)n2c3c(c(ncn3)N)c(n2)I |
Canonical SMILES
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CACTVS |
3.385 |
CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC(=O)N1CCC[C@H](C1)n2c3c(c(ncn3)N)c(n2)I |
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IUPAC InChI | InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1 |
IUPAC InChI key | CBMKHVATJGHRQV-MRVPVSSYSA-N |
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wwPDB Information |
Atom count
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38 (21 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2019-01-10
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Last modified at
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2019-05-17
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Status
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Released
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Obsoleted
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Not Assigned
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